2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile

C17H21N5O — CID 169396591

IUPAC2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCCCOCc1ccccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C17H21N5O/c1-2-3-6-9-23-11-12-7-4-5-8-13(12)15-14(10-18)16(19)22-17(20)21-15/h4-5,7-8H,2-3,6,9,11H2,1H3,(H4,19,20,21,22)
InChIKeyQMKVJTGDLVCEMU-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.89
Rot. Bonds7

About 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396591) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396591
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCCCOCc1ccccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C17H21N5O/c1-2-3-6-9-23-11-12-7-4-5-8-13(12)15-14(10-18)16(19)22-17(20)21-15/h4-5,7-8H,2-3,6,9,11H2,1H3,(H4,19,20,21,22)
InChIKeyQMKVJTGDLVCEMU-UHFFFAOYSA-N
XLogP2.89
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169397618
2,4-diamino-6-[2-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396692
2,4-diamino-6-(2-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396552
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587991
2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396618
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2,4-diamino-6-[2-(cyclopropylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396461
2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397583
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
CID 169398937
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile (CID 169396591) is 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile is CCCCCOCc1ccccc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is QMKVJTGDLVCEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-3-6-9-23-11-12-7-4-5-8-13(12)15-14(10-18)16(19)22-17(20)21-15/h4-5,7-8H,2-3,6,9,11H2,1H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).